({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)(methyl)(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amine

• ChemBase编号: 581429
• 分子式: C18H24N6
• 平均质量: 324.42336
• 单一同位素质量: 324.2062448
• SMILES: c12n(ncc1CN(Cc1n[nH]c3c1CCCC3)C)c(cc(n2)C)C
• Canonical SMILES: CN(Cc1cnn2c1nc(C)cc2C)Cc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C18H24N6/c1-12-8-13(2)24-18(20-12)14(9-19-24)10-23(3)11-17-15-6-4-5-7-16(15)21-22-17/h8-9H,4-7,10-11H2,1-3H3,(H,21,22)
• InChIKey: VHOYUFUJQOHNNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)(methyl)(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amine
• IUPAC传统名: ({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)(methyl)(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amine
• 别名: 1-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)methanamine

理论计算性质

JChem

• Acid pKa: 15.422793
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.324796
• LogD (pH = 7.4): 2.2127454
• Log P: 2.2517776
• 摩尔折射率: 107.349 cm^3
• 极化性: 35.8395 Å^3
• 极化表面积: 62.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.65
• LOG S: -2.82
• 极化表面积: 62.11 Å^2
• 可自由旋转的化学键: 4